[5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium

C50H61ClN11O10+ — CID 144964812

About [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium

[5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium (PubChem CID 144964812) has the molecular formula C50H61ClN11O10+ and a molecular weight of 1011.56 g/mol. Its IUPAC name is [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium.

Molecular Properties

• Compound Name: [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium
• PubChem CID: 144964812
• Molecular Formula: C50H61ClN11O10+
• Molecular Weight: 1011.56 g/mol
• Exact Mass: 1010.43
• IUPAC Name: [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium
• SMILES: CO[NH2+]c1cn[nH]c1C(=O)C(O)NC(=O)C1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C(N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C50H60ClN11O10/c1-28-45(64)58-38(47(66)59-49(68)44(63)42-39(61-70-3)27-55-60-42)25-29-7-17-40(71-22-20-53)35(24-29)36-26-33(14-18-41(36)72-23-21-54)43(48(67)56-28)62(2)50(69)37(6-4-5-19-52)57-46(65)32-10-8-30(9-11-32)31-12-15-34(51)16-13-31/h7-18,24,26-28,37-38,43,49,61,68H,4-6,19-23,25,52-54H2,1-3H3,(H,55,60)(H,56,67)(H,57,65)(H,58,64)(H,59,66)/p+1/t28-,37-,38?,43?,49?/m0/s1
• InChIKey: FNIJJPFAZOJBPI-HQAQZMRPSA-O
• XLogP: 1.12
• TPSA: 325.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.56
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium?

The IUPAC name of [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium (CID 144964812) is [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium.

What is the SMILES notation for [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium?

The canonical SMILES for [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium is CO[NH2+]c1cn[nH]c1C(=O)C(O)NC(=O)C1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C(N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium?

The InChIKey is FNIJJPFAZOJBPI-HQAQZMRPSA-O. The full InChI is InChI=1S/C50H60ClN11O10/c1-28-45(64)58-38(47(66)59-49(68)44(63)42-39(61-70-3)27-55-60-42)25-29-7-17-40(71-22-20-53)35(24-29)36-26-33(14-18-41(36)72-23-21-54)43(48(67)56-28)62(2)50(69)37(6-4-5-19-52)57-46(65)32-10-8-30(9-11-32)31-12-15-34(51)16-13-31/h7-18,24,26-28,37-38,43,49,61,68H,4-6,19-23,25,52-54H2,1-3H3,(H,55,60)(H,56,67)(H,57,65)(H,58,64)(H,59,66)/p+1/t28-,37-,38?,43?,49?/m0/s1.

What are the key properties of [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium?

[5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium has a molecular weight of 1011.56 g/mol, XLogP of 1.12, 21 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[(11S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxyacetyl]-1H-pyrazol-4-yl]-methoxyazanium is sourced from PubChem (CID 144964812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).